SCHEMBL3582071

SCHEMBL3582071

O=C(NCCCCCO)c1cc(N(CCBr)CCBr)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PRMT5 O14744 1/20 0.39
WDR77 Q9BQA1 1/20 0.39
ALDH1A1 P00352 3/20 0.38
NPC1 O15118 2/20 0.38
KDM4E B2RXH2 1/20 0.38
CYP3A4 P08684 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.36
GSTM2 P28161 1/20 0.35
LMNA P02545 2/20 0.35
ATG4B Q9Y4P1 1/20 0.35
RAB9A P51151 1/20 0.35
POLB P06746 2/20 0.34
HDAC1 Q13547 1/20 0.34
HCAR3 P49019 1/20 0.33
GAA P10253 1/20 0.33
MAPT P10636 1/20 0.33
HTT P42858 1/20 0.33
NPY5R Q15761 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2364343 1.00 PRMT5 (0.39) PRMT5WDR77ALDH1A1NPC1KDM4E
SCHEMBL3574074 0.99 PRMT5 (0.39) PRMT5WDR77ALDH1A1NPC1KDM4E
SCHEMBL3585523 0.95 PRMT5 (0.40) PRMT5WDR77ALDH1A1NPC1KDM4E
SCHEMBL367596 0.91 ALDH1A1 (0.41) PRMT5WDR77ALDH1A1NPC1KDM4E
SCHEMBL2974875 0.84 PRMT5 (0.37) PRMT5WDR77ALDH1A1NPC1KDM4E
SCHEMBL3582844 0.84 ALDH1A1 (0.39) PRMT5WDR77ALDH1A1NPC1KDM4E
SCHEMBL2364823 0.83 NPC1 (0.38) PRMT5WDR77ALDH1A1NPC1CYP3A4
SCHEMBL15573011 0.82 PRMT5 (0.40) PRMT5WDR77NPC1CYP3A4SMN1; SMN2
SCHEMBL15574179 0.82 THRA (0.40) PRMT5WDR77NPC1CYP3A4SMN1; SMN2
SCHEMBL3581644 0.81 KMT2A (0.41) PRMT5WDR77ALDH1A1NPC1KDM4E

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2010-01-14 US claimed
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNIVERVICES LIMITED (NZ) 2007-02-08 US claimed
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2010-01-14 US disclosed
US-7629332-B2 Nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2009-12-08 US disclosed
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNIVERVICES LIMITED (NZ) 2007-02-08 US disclosed
EP-1680394-A4 NOVEL NITROPHENYL MUSTARD AND NITROPHENYLAZIRIDINE ALCOHOLS AND THEIR CORRESPONDING PHOSPHATES AND THEIR USE AS TARGETED CYTOTOXIC AGENTS AUCKLAND UNISERVICES LTD (NZ) 2006-10-11 EP disclosed
EP-1680394-A1 NOVEL NITROPHENYL MUSTARD AND NITROPHENYLAZIRIDINE ALCOHOLS AND THEIR CORRESPONDING PHOSPHATES AND THEIR USE AS TARGETED CYTOTOXIC AGENTS Auckland Uniservices Limited (NZ) 2006-07-19 EP disclosed
WO-2005042471-A1 NOVEL NITROPHENYL MUSTARD AND NITROPHENYLAZIRIDINE ALCOHOLS AND THEIR CORRESPONDING PHOSPHATES AND THEIR USE AS TARGETED CYTOTOXIC AGENTS AUCKLAND UNISERVICES LIMITED (NZ) 2005-05-12 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, PNP PRMT5 2955/4885WDR77 2458/4885ALDH1A1 184/4885
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, QDPR PRMT5 2709/4885WDR77 2564/4885ALDH1A1 164/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.